
     Program PHONON v.6.0 (svn rev. 13286) starts on  7Feb2017 at 14: 2:52 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/6.1/alas.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         120     120     42                 1221     1221     229
     Max         121     121     43                 1224     1224     230
     Sum         241     241     85                 2445     2445     459

        1 /   8 q-points for this run, from  6 to  6:
       N       xq(1)         xq(2)         xq(3) 
       1   0.000000000   0.000000000   0.000000000
       2  -0.250000000   0.250000000  -0.250000000
       3   0.500000000  -0.500000000   0.500000000
       4   0.000000000   0.500000000   0.000000000
       5   0.750000000  -0.250000000   0.750000000
       6   0.500000000   0.000000000   0.500000000
       7   0.000000000  -1.000000000   0.000000000
       8  -0.500000000  -1.000000000   0.000000000


     Calculation of q =    0.5000000   0.0000000   0.5000000

     Bands found: reading from /home/pietro/espresso-svn/tempdir/6.1/_ph0/alas.q_6/

     Reading data from directory:
     /home/pietro/espresso-svn/tempdir/6.1/_ph0/alas.q_6/alas.save

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         120     120     42                 1221     1221     267
     Max         121     121     43                 1224     1224     270
     Sum         241     241     85                 2445     2445     537


                                                                                

     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.5000  a.u.
     unit-cell volume          =     289.4062 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cut-off    =      16.0000  Ry
     charge density cut-off    =      64.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)


     celldm(1)=   10.50000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Al  26.9800   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     As  74.9200   tau(    2) = (    0.25000    0.25000    0.25000  )

     Computing dynamical matrix for 
                    q = (   0.5000000   0.0000000   0.5000000 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  178.7306  (   1224 G-vectors)     FFT grid: ( 20, 20, 20)
     number of k points=    40

     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     PseudoPot. # 2 for As read from file:
     /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     Mode symmetry, C_s (m)     point group:


     Atomic displacements:
     There are   6 irreducible representations

     Representation     1      1 modes -A'  To be done

     Representation     2      1 modes -A'  Not done in this run

     Representation     3      1 modes -A'  Not done in this run

     Representation     4      1 modes -A'  Not done in this run

     Representation     5      1 modes -A''  Not done in this run

     Representation     6      1 modes -A''  Not done in this run

     Compute atoms:     2,


     PHONON       :     0.30s CPU         0.30s WALL



     Representation #  1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :     0.3 secs   av.it.:   6.2
      thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  2.072E-04

      iter #   2 total cpu time :     0.4 secs   av.it.:   8.7
      thresh= 1.439E-03 alpha_mix =  0.700 |ddv_scf|^2 =  7.314E-04

      iter #   3 total cpu time :     0.5 secs   av.it.:   7.7
      thresh= 2.704E-03 alpha_mix =  0.700 |ddv_scf|^2 =  1.637E-06

      iter #   4 total cpu time :     0.5 secs   av.it.:   8.3
      thresh= 1.280E-04 alpha_mix =  0.700 |ddv_scf|^2 =  5.172E-09

      iter #   5 total cpu time :     0.6 secs   av.it.:   8.5
      thresh= 7.191E-06 alpha_mix =  0.700 |ddv_scf|^2 =  3.953E-10

      iter #   6 total cpu time :     0.6 secs   av.it.:   8.7
      thresh= 1.988E-06 alpha_mix =  0.700 |ddv_scf|^2 =  1.252E-11

      iter #   7 total cpu time :     0.7 secs   av.it.:   8.3
      thresh= 3.538E-07 alpha_mix =  0.700 |ddv_scf|^2 =  4.049E-12

      iter #   8 total cpu time :     0.7 secs   av.it.:   8.2
      thresh= 2.012E-07 alpha_mix =  0.700 |ddv_scf|^2 =  5.204E-12

      iter #   9 total cpu time :     0.8 secs   av.it.:   7.7
      thresh= 2.281E-07 alpha_mix =  0.700 |ddv_scf|^2 =  6.435E-14

     End of self-consistent calculation

     Convergence has been achieved 

     Not diagonalizing because representation    2 is not done

     PHONON       :     0.74s CPU         0.78s WALL

     INITIALIZATION: 
     phq_setup    :      0.00s CPU      0.00s WALL (       1 calls)
     phq_init     :      0.02s CPU      0.02s WALL (       1 calls)

     phq_init     :      0.02s CPU      0.02s WALL (       1 calls)
     init_vloc    :      0.00s CPU      0.00s WALL (       2 calls)
     init_us_1    :      0.02s CPU      0.02s WALL (       2 calls)

     DYNAMICAL MATRIX:
     phqscf       :      0.45s CPU      0.48s WALL (       1 calls)
     dynmatrix    :      0.00s CPU      0.00s WALL (       1 calls)

     phqscf       :      0.45s CPU      0.48s WALL (       1 calls)
     solve_linter :      0.44s CPU      0.47s WALL (       1 calls)
     drhodv       :      0.00s CPU      0.00s WALL (       1 calls)



     phqscf       :      0.45s CPU      0.48s WALL (       1 calls)
     solve_linter :      0.44s CPU      0.47s WALL (       1 calls)

     solve_linter :      0.44s CPU      0.47s WALL (       1 calls)
     dvqpsi_us    :      0.01s CPU      0.01s WALL (      20 calls)
     ortho        :      0.00s CPU      0.00s WALL (     180 calls)
     cgsolve      :      0.35s CPU      0.37s WALL (     180 calls)
     incdrhoscf   :      0.04s CPU      0.03s WALL (     180 calls)
     vpsifft      :      0.01s CPU      0.03s WALL (     160 calls)
     dv_of_drho   :      0.00s CPU      0.00s WALL (       9 calls)
     mix_pot      :      0.00s CPU      0.00s WALL (       9 calls)
     psymdvscf    :      0.01s CPU      0.01s WALL (       9 calls)

     dvqpsi_us    :      0.01s CPU      0.01s WALL (      20 calls)
     dvqpsi_us_on :      0.00s CPU      0.00s WALL (      20 calls)

     cgsolve      :      0.35s CPU      0.37s WALL (     180 calls)
     ch_psi       :      0.34s CPU      0.35s WALL (    1665 calls)

     ch_psi       :      0.34s CPU      0.35s WALL (    1665 calls)
     h_psi        :      0.30s CPU      0.31s WALL (    1665 calls)
     last         :      0.04s CPU      0.04s WALL (    1665 calls)

     h_psi        :      0.30s CPU      0.31s WALL (    1665 calls)
     add_vuspsi   :      0.00s CPU      0.01s WALL (    1665 calls)

     incdrhoscf   :      0.04s CPU      0.03s WALL (     180 calls)


      General routines
     calbec       :      0.04s CPU      0.03s WALL (    3490 calls)
     fft          :      0.00s CPU      0.00s WALL (      33 calls)
     ffts         :      0.00s CPU      0.00s WALL (      26 calls)
     fftw         :      0.26s CPU      0.28s WALL (   14922 calls)
     davcio       :      0.02s CPU      0.01s WALL (    1056 calls)
     write_rec    :      0.01s CPU      0.01s WALL (      10 calls)


     PHONON       :     0.74s CPU         0.78s WALL


   This run was terminated on:  14: 2:53   7Feb2017            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
